data_A1LZ4
# 
_chem_comp.id                                    A1LZ4 
_chem_comp.name                                  "2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]prop-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 B Cl O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2025-03-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        269.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8YO2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1LZ4 C12  C1  C  0 1 Y N N N N N 78.063 -9.557  61.496 -1.204 -0.580 -0.207 C12  A1LZ4 1  
A1LZ4 C17  C2  C  0 1 N N N N N N 78.630 -4.359  59.981 3.733  1.985  -0.997 C17  A1LZ4 2  
A1LZ4 O18  O1  O  0 1 N N N N N N 80.625 -6.065  62.434 3.378  -0.657 1.486  O18  A1LZ4 3  
A1LZ4 O01  O2  O  0 1 N N N N N N 81.290 -4.769  60.848 5.128  -0.001 0.286  O01  A1LZ4 4  
A1LZ4 C02  C3  C  0 1 N N N N N N 80.348 -5.361  61.425 3.954  0.144  0.569  C02  A1LZ4 5  
A1LZ4 C03  C4  C  0 1 N N N N N N 78.921 -5.264  60.900 3.164  1.194  -0.090 C03  A1LZ4 6  
A1LZ4 C04  C5  C  0 1 N N N N N N 77.853 -6.232  61.416 1.709  1.373  0.260  C04  A1LZ4 7  
A1LZ4 C05  C6  C  0 1 N N R N N N 77.836 -7.479  60.533 0.861  0.414  -0.577 C05  A1LZ4 8  
A1LZ4 C06  C7  C  0 1 Y N N N N N 77.160 -8.605  61.232 -0.606 0.667  -0.327 C06  A1LZ4 9  
A1LZ4 C07  C8  C  0 1 Y N N N N N 75.813 -8.717  61.614 -1.366 1.810  -0.211 C07  A1LZ4 10 
A1LZ4 C08  C9  C  0 1 Y N N N N N 75.405 -9.838  62.287 -2.726 1.712  0.023  C08  A1LZ4 11 
A1LZ4 C09  C10 C  0 1 Y N N N N N 76.334 -10.810 62.528 -3.322 0.469  0.141  C09  A1LZ4 12 
A1LZ4 CL10 CL1 CL 0 0 N N N N N N 75.803 -12.227 63.386 -5.029 0.350  0.434  CL10 A1LZ4 13 
A1LZ4 C11  C11 C  0 1 Y N N N N N 77.654 -10.715 62.177 -2.557 -0.680 0.025  C11  A1LZ4 14 
A1LZ4 B13  B1  B  1 1 N N N N N N 79.440 -9.127  60.943 -0.062 -1.628 -0.381 B13  A1LZ4 15 
A1LZ4 O14  O3  O  0 1 N N N N N N 80.420 -8.790  62.216 -0.194 -2.625 0.545  O14  A1LZ4 16 
A1LZ4 O15  O4  O  0 1 N N N N N N 80.358 -10.261 60.101 -0.091 -2.149 -1.645 O15  A1LZ4 17 
A1LZ4 O16  O5  O  0 1 N N N N N N 79.188 -7.903  60.284 1.115  -0.943 -0.176 O16  A1LZ4 18 
A1LZ4 H1   H1  H  0 1 N N N N N N 79.400 -3.699  59.611 4.776  1.856  -1.248 H1   A1LZ4 19 
A1LZ4 H2   H2  H  0 1 N N N N N N 77.622 -4.280  59.601 3.153  2.756  -1.481 H2   A1LZ4 20 
A1LZ4 H3   H3  H  0 1 N N N N N N 81.560 -6.028  62.600 3.938  -1.333 1.893  H3   A1LZ4 21 
A1LZ4 H4   H4  H  0 1 N N N N N N 76.868 -5.744  61.383 1.562  1.160  1.318  H4   A1LZ4 22 
A1LZ4 H5   H5  H  0 1 N N N N N N 78.086 -6.518  62.452 1.410  2.400  0.050  H5   A1LZ4 23 
A1LZ4 H6   H6  H  0 1 N N N N N N 77.317 -7.254  59.589 1.087  0.541  -1.635 H6   A1LZ4 24 
A1LZ4 H7   H7  H  0 1 N N N N N N 75.110 -7.931  61.381 -0.900 2.781  -0.302 H7   A1LZ4 25 
A1LZ4 H8   H8  H  0 1 N N N N N N 74.382 -9.950  62.616 -3.323 2.607  0.115  H8   A1LZ4 26 
A1LZ4 H9   H9  H  0 1 N N N N N N 78.355 -11.502 62.415 -3.021 -1.651 0.116  H9   A1LZ4 27 
A1LZ4 H10  H10 H  0 1 N N N N N N 80.002 -8.147  62.777 0.488  -3.308 0.487  H10  A1LZ4 28 
A1LZ4 H11  H11 H  0 1 N N N N N N 80.465 -11.040 60.633 0.596  -2.809 -1.814 H11  A1LZ4 29 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1LZ4 C17 C03  DOUB N N 1  
A1LZ4 O15 B13  SING N N 2  
A1LZ4 O16 C05  SING N N 3  
A1LZ4 O16 B13  SING N N 4  
A1LZ4 C05 C06  SING N N 5  
A1LZ4 C05 C04  SING N N 6  
A1LZ4 O01 C02  DOUB N N 7  
A1LZ4 C03 C04  SING N N 8  
A1LZ4 C03 C02  SING N N 9  
A1LZ4 B13 C12  SING N N 10 
A1LZ4 B13 O14  SING N N 11 
A1LZ4 C06 C12  SING Y N 12 
A1LZ4 C06 C07  DOUB Y N 13 
A1LZ4 C02 O18  SING N N 14 
A1LZ4 C12 C11  DOUB Y N 15 
A1LZ4 C07 C08  SING Y N 16 
A1LZ4 C11 C09  SING Y N 17 
A1LZ4 C08 C09  DOUB Y N 18 
A1LZ4 C09 CL10 SING N N 19 
A1LZ4 C17 H1   SING N N 20 
A1LZ4 C17 H2   SING N N 21 
A1LZ4 O18 H3   SING N N 22 
A1LZ4 C04 H4   SING N N 23 
A1LZ4 C04 H5   SING N N 24 
A1LZ4 C05 H6   SING N N 25 
A1LZ4 C07 H7   SING N N 26 
A1LZ4 C08 H8   SING N N 27 
A1LZ4 C11 H9   SING N N 28 
A1LZ4 O14 H10  SING N N 29 
A1LZ4 O15 H11  SING N N 30 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1LZ4 InChI            InChI                1.06  "InChI=1S/C11H11BClO5/c1-6(11(14)15)4-10-8-3-2-7(13)5-9(8)12(16,17)18-10/h2-3,5,10,16-17H,1,4H2,(H,14,15)/q+1/t10-/m1/s1" 
A1LZ4 InChIKey         InChI                1.06  SGRBFLNXBYZQFQ-SNVBAGLBSA-N                                                                                               
A1LZ4 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=C)C[C@H]1O[B+](O)(O)c2cc(Cl)ccc12"                                                                              
A1LZ4 SMILES           CACTVS               3.385 "OC(=O)C(=C)C[CH]1O[B+](O)(O)c2cc(Cl)ccc12"                                                                               
A1LZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B+]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)Cl)(O)O"                                                                            
A1LZ4 SMILES           "OpenEye OEToolkits" 2.0.7 "[B+]1(c2cc(ccc2C(O1)CC(=C)C(=O)O)Cl)(O)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ4 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZ4 "Create component" 2024-04-03 PDBJ 
A1LZ4 "Initial release"  2025-03-19 RCSB 
# 
